Merge branch 'develop' into develop

Author: ErjieWu

.github/workflows/test.yml

@@ -83,6 +83,27 @@ jobs:
           OMP_NUM_THREADS: '2'
         run: |
           cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_CELL"
+      
+      - name: Module_MD Unittests
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_MD"
+      
+      - name: Module_Psi Unittests
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_PSI"
+      
+      - name: Module_RI Unittests
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_RI"
 
       - name: 01_PW Test
         env:
@@ -159,4 +180,4 @@ jobs:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          cmake --build build --target test ARGS="-V --timeout 1700 -E 'integrate_test|01_PW|02_NAO_Gamma|03_NAO_multik|04_LJ_DP|05_rtTDDFT|06_SDFT|07_OFDFT|08_EXX|09_DeePKS|10_others|11_PW_GPU|12_NAO_Gamma_GPU|13_NAO_multik_GPU|15_rtTDDFT_GPU|16_SDFT_GPU|MODULE_BASE|MODULE_IO|MODULE_HSOLVER|MODULE_CELL'"
+          cmake --build build --target test ARGS="-V --timeout 1700 -E 'integrate_test|01_PW|02_NAO_Gamma|03_NAO_multik|04_LJ_DP|05_rtTDDFT|06_SDFT|07_OFDFT|08_EXX|09_DeePKS|10_others|11_PW_GPU|12_NAO_Gamma_GPU|13_NAO_multik_GPU|15_rtTDDFT_GPU|16_SDFT_GPU|MODULE_BASE|MODULE_IO|MODULE_HSOLVER|MODULE_CELL|MODULE_MD|MODULE_PSI|MODULE_RI'"

CMakeLists.txt

@@ -269,6 +269,7 @@ if(ENABLE_MPI)
   list(APPEND math_libs MPI::MPI_CXX)
 endif()
 
+
 if (USE_DSP)
   add_compile_definitions(__DSP)
   target_link_libraries(${ABACUS_BIN_NAME} ${OMPI_LIBRARY1})

docs/advanced/input_files/input-main.md

@@ -1644,21 +1644,22 @@ These variables are used to control the output of properties.
 
 - **Type**: Boolean
 - **Availability**: Numerical atomic orbital basis
-- **Description**: Whether to output the density matrix of localized orbitals into files in the folder `OUT.${suffix}`. The files are named as:
+- **Description**: Whether to output the density matrix for each k-point into files in the folder `OUT.${suffix}`. The files are named as:
   - For gamma only case:
-    - nspin = 1: SPIN1_DM;
-    - nspin = 2: SPIN1_DM, and SPIN2_DM.
+    - nspin = 1: `dms1_nao.csr`;
+    - nspin = 2: `dms1_nao.csr` and `dms2_nao.csr` for the two spin channels. 
   - For multi-k points case:
-    - SPIN\*_K\*_DM, where \* stands for index of spin and kpoints;
+    - nspin = 1: `dms1k1_nao.csr`, `dms1k2_nao.csr`, ...;
+    - nspin = 2: `dms1k1_nao.csr`... and `dms2k1_nao.csr`... for the two spin channels. 
 - **Default**: False
 
 ### out_dm1
 
 - **Type**: Boolean
 - **Availability**: Numerical atomic orbital basis (multi-k points)
-- **Description**: Whether to output the density matrix of localized orbitals into files in the folder `OUT.${suffix}`. The density matrices are written in the format of sparse matrices, as mentioned in [out_mat_hs2](#out_mat_hs2). The files are named as:
-  - nspin = 1: data-DMR-sparse_SPIN0.csr;
-  - nspin = 2: data-DMR-sparse_SPIN0.csr, and data-DMR-sparse_SPIN1.csr.
+- **Description**: Whether to output the density matrix with Bravias lattice vector R, labelled as DM(R), into files in the folder `OUT.${suffix}`. The files are named as `dmr{s}{spin index}{g}{geometry index}{_nao} + {".csr"}`. Here, 's' refers to spin, where s1 means spin up channel while s2 means spin down channel, and the sparse matrix format 'csr' is mentioned in [out_mat_hs2](#out_mat_hs2). Finally, if [out_app_flag](#out_app_flag) is set to false, the file name contains the optinal 'g' index for each ionic step that may have different geometries, and if [out_app_flag](#out_app_flag) is set to true, the density matrix with respect to Bravias lattice vector R accumulates during ionic steps:
+  - nspin = 1: `dmrs1_nao.csr`;
+  - nspin = 2: `dmrs1_nao.csr` and `dmrs2_nao.csr` for the two spin channels.
 - **Default**: False
 
 ### out_wfc_pw

source/module_base/grid/test/CMakeLists.txt

@@ -1,28 +1,28 @@
 remove_definitions(-D__MPI)
 
 AddTest(
-  TARGET test_delley
+  TARGET MODULE_BASE_GRID_test_delley
   SOURCES test_delley.cpp
   ../delley.cpp
   ../../ylm.cpp
 )
 
 AddTest(
-  TARGET test_radial
+  TARGET MODULE_BASE_GRID_test_radial
   SOURCES test_radial.cpp
   ../radial.cpp
 )
 
 AddTest(
-  TARGET test_partition
+  TARGET MODULE_BASE_GRID_test_partition
   SOURCES test_partition.cpp
   ../partition.cpp
   ../radial.cpp
   ../delley.cpp
 )
 
 AddTest(
-  TARGET test_batch
+  TARGET MODULE_BASE_GRID_test_batch
   SOURCES test_batch.cpp
   ../batch.cpp
   LIBS ${math_libs}

source/module_base/kernels/test/CMakeLists.txt

@@ -1,7 +1,7 @@
 remove_definitions(-D__MPI)
 
 AddTest(
-    TARGET Base_Kernels_UTs
+    TARGET MODULE_BASE_KERNELS_Unittests
     LIBS parameter ${math_libs} base device 
     SOURCES math_ylm_op_test.cpp math_kernel_test.cpp
 )

source/module_base/libm/test/CMakeLists.txt

@@ -1,7 +1,7 @@
 remove_definitions(-D__MPI)
 
 AddTest(
-    TARGET Base_Libm_UTs
+    TARGET MODULE_BASE_LIBM_UTs
     SOURCES libm_test.cpp
     ../branred.cpp
     ../cexp.cpp

source/module_base/module_container/test/CMakeLists.txt

@@ -1,7 +1,7 @@
 remove_definitions(-D__MPI)
 
 AddTest(
-  TARGET container_uts
+  TARGET MODULE_BASE_CONTAINER_Unittests
   LIBS parameter container base device ${math_libs}
   SOURCES tensor_test.cpp tensor_shape_test.cpp allocator_test.cpp
   tensor_buffer_test.cpp tensor_map_test.cpp

source/module_base/module_device/test/CMakeLists.txt

@@ -1,5 +1,5 @@
 AddTest(
-  TARGET Module_Device_UTs
+  TARGET MODULE_BASE_DEVICE_Unittests
   LIBS parameter ${math_libs} base device 
   SOURCES memory_test.cpp device_test.cpp
 )

source/module_base/module_mixing/test/CMakeLists.txt

@@ -1,6 +1,6 @@
 remove_definitions(-D__MPI)
 AddTest(
-  TARGET test_mixing
+  TARGET MODULE_BASE_MIXING_unittests
   LIBS parameter base device ${math_libs} 
   SOURCES mixing_test.cpp
 )

source/module_basis/module_pw/module_fft/fft_base.h

@@ -12,7 +12,7 @@ class FFT_BASE
     virtual ~FFT_BASE() {};
 
     /**
-     * @brief Initialize the fft parameters As virtual function.
+     * @brief Initialize the fft parameters as virtual function.
      *
      * The function is used to initialize the fft parameters.
      */
@@ -30,32 +30,40 @@ class FFT_BASE
     virtual __attribute__((weak)) void initfft(int nx_in, int ny_in, int nz_in);
 
     /**
-     * @brief Setup the fft Plan and data As pure virtual function.
+     * @brief Setup the fft plan and data as pure virtual function.
      *
      * The function is set as pure virtual function.In order to
      * override the function in the derived class.In the derived
-     * class, the function is used to setup the fft Plan and data.
+     * class, the function is used to setup the fft plan and data.
      */
     virtual void setupFFT() = 0;
 
     /**
-     * @brief Clean the fft Plan  As pure virtual function.
+     * @brief Clean the fft plan as pure virtual function.
      *
      * The function is set as pure virtual function.In order to
      * override the function in the derived class.In the derived
-     * class, the function is used to clean the fft Plan.
+     * class, the function is used to clean the fft plan.
      */
     virtual void cleanFFT() = 0;
 
     /**
-     * @brief Clear the fft data As pure virtual function.
+     * @brief Clear the fft data as pure virtual function.
      *
      * The function is set as pure virtual function.In order to
      * override the function in the derived class.In the derived
      * class, the function is used to clear the fft data.
      */
     virtual void clear() = 0;
-
+    /**
+     * @brief Allocate and destory the resoure in FFT running time,
+     * Now it only used in the DSP mode.
+     * 
+     * The function is set as pure virtual function.In order to
+     * override the function in the derived class.In the derived
+     * class, the function is used to allocate and destory the
+     * resoure in FFT running time.
+     */
     virtual void resource_handler(const int flag) const {};
     /**
      * @brief Get the real space data in cpu-like fft